8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride

C14H15ClO5 — CID 170307373

IUPAC8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
SMILESCCCCOc1cccc2cc(C(=O)O)c(=O)oc12.Cl
InChIInChI=1S/C14H14O5.ClH/c1-2-3-7-18-11-6-4-5-9-8-10(13(15)16)14(17)19-12(9)11;/h4-6,8H,2-3,7H2,1H3,(H,15,16);1H
InChIKeyRDWRNUTXCWHFDF-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.09
Rot. Bonds5

About 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride

8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride (PubChem CID 170307373) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
PubChem CID170307373
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
SMILESCCCCOc1cccc2cc(C(=O)O)c(=O)oc12.Cl
InChIInChI=1S/C14H14O5.ClH/c1-2-3-7-18-11-6-4-5-9-8-10(13(15)16)14(17)19-12(9)11;/h4-6,8H,2-3,7H2,1H3,(H,15,16);1H
InChIKeyRDWRNUTXCWHFDF-UHFFFAOYSA-N
XLogP3.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxybenzoyl)-8-methoxychromen-2-one
CID 53353118
3-acetyl-8-ethoxychromen-2-one
CID 3266617
ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
8-ethoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 16645433
7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxylic acid
CID 86637436
2-oxo-8-pentoxy-1H-quinoline-3-carboxylic acid
CID 141025690
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
ethyl 2-oxo-8-prop-2-enoxychromene-3-carboxylate
CID 11587162
2-butoxybenzoic acid;carbonic acid
CID 137455653
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride?
The IUPAC name of 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride (CID 170307373) is 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride?
The canonical SMILES for 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride is CCCCOc1cccc2cc(C(=O)O)c(=O)oc12.Cl.
What is the InChIKey of 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride?
The InChIKey is RDWRNUTXCWHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5.ClH/c1-2-3-7-18-11-6-4-5-9-8-10(13(15)16)14(17)19-12(9)11;/h4-6,8H,2-3,7H2,1H3,(H,15,16);1H.
What are the key properties of 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride?
8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride has a molecular weight of 298.72 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 170307373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).